CID 3087671

Brn 5619107

Structural Information

Molecular Formula
C23H42IN3O2
SMILES
CCCCCCCCCCCCCCCCCCNC(=O)OCC1=C(NN=C1)I
InChI
InChI=1S/C23H42IN3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-23(28)29-20-21-19-26-27-22(21)24/h19H,2-18,20H2,1H3,(H,25,28)(H,26,27)
InChIKey
KDPNYQBHHPRMIN-UHFFFAOYSA-N
Compound name
(5-iodo-1H-pyrazol-4-yl)methyl N-octadecylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.2322 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.23948 223.9
[M+Na]+ 542.22142 217.6
[M-H]- 518.22492 214.1
[M+NH4]+ 537.26602 228.2
[M+K]+ 558.19536 218.0
[M+H-H2O]+ 502.22946 209.9
[M+HCOO]- 564.23040 235.7
[M+CH3COO]- 578.24605 232.9
[M+Na-2H]- 540.20687 207.7
[M]+ 519.23165 226.6
[M]- 519.23275 226.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.